Structure, electronic, and magnetic properties of 3d transition metal intercalated borophene/BP heterostructures

Abstract

The intercalation of various atoms or molecules has become one promising way to manipulate the electronic and magnetic properties of layered materials. Using density functional calculations, we explored the 3d transition metal (TM) intercalated α‐borophene/black phosphorus (α‐B/BP) heterostructure, TM@(α‐B/BP) (TM = Sc‐Ni), on their structure, electronic and magnetic properties. Our results demonstrate that TM@(α‐B/BP)s can be ferromagnetic (FM), antiferromagnetic (AFM) and nonmagnetic depending on the choice of TM atoms, and most systems have large magnetic anisotropic energy. Particularly, Ti@(α‐B/BP) is AFM semiconductor with Néel temperature of 470 K, which is much higher than room temperature. Moreover, the electronic and magnetic properties of TM@(α‐B/BP)s can be further altered by the TM intercalation concentration. Our results provide a feasible way to design promising candidates for applications in electronic and information storage devices.